#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005153.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2005153 loop_ _publ_author_name 'Okabe, N.' 'Miura, J.' 'Shimosaki, A.' _publ_section_title ; A Hydrated Cobalt(II) Complex of Quinolinic Acid: trans-[Co(C~7~H~4~NO~4~)~2~(H~2~O)~2~] ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1610 _journal_page_last 1612 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac '[Co (C7 H4 N O4)2 (H2 O1)2]' _chemical_formula_moiety 'C14 H12 Co1 N2 O10' _chemical_formula_sum 'C14 H12 Co N2 O10' _chemical_formula_weight 427.19 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90. _cell_angle_beta 95.297(7) _cell_angle_gamma 90. _cell_formula_units_Z 2 _cell_length_a 9.3096(8) _cell_length_b 7.9319(9) _cell_length_c 10.4302(8) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296 _cell_measurement_theta_max 25 _cell_measurement_theta_min 24.75 _cell_volume 766.91(12) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1985)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_structure_refinement TEXSAN _computing_structure_solution 'SHELXS86 (Sheldrick, 1985) and DIRDIF (Beurskens, 1984)' _diffrn_measurement_device 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.015 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 1995 _diffrn_reflns_theta_max 27.50 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time 80 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.177 _exptl_absorpt_correction_type none _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.850 _exptl_crystal_density_meas none _exptl_crystal_description prism _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.3 _refine_diff_density_max 0.42 _refine_diff_density_min -0.58 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 2.73 _refine_ls_hydrogen_treatment 'H-atom parameters not refined; positions from \D\r maps' _refine_ls_number_parameters 124 _refine_ls_number_reflns 1604 _refine_ls_R_factor_obs 0.032 _refine_ls_shift/esd_max 0.020 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 'w = 4F~o~^2^/\s^2^(F~o~^2^)' _refine_ls_wR_factor_obs 0.056 _reflns_number_observed 1604 _reflns_number_total 1886 _reflns_observed_criterion I>2\s(I) _[local]_cod_data_source_file mu1229.cif _[local]_cod_data_source_block Coquin _[local]_cod_cif_authors_sg_H-M 'P 21/n' _[local]_cod_chemical_formula_sum_orig 'C14 H12 Co1 N2 O10' _cod_original_cell_volume 766.90(10) _cod_database_code 2005153 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2+z -x,-y,-z -1/2-x,-1/2+y,-1/2-z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Co(1) 0.0167(2) 0.0207(3) 0.0329(3) -0.00120(10) 0.0088(2) -0.0002(2) O(1) 0.0217(8) 0.0220(8) 0.0402(9) -0.0018(6) 0.0104(6) -0.0022(7) O(2) 0.0256(8) 0.0253(8) 0.0530(10) 0.0020(7) 0.0159(8) -0.0013(8) O(3) 0.0310(10) 0.0360(10) 0.0740(10) -0.0022(7) 0.0280(10) -0.0040(10) O(4) 0.0212(8) 0.0410(10) 0.0510(10) -0.0044(7) 0.0106(7) 0.0071(8) O(5) 0.0246(8) 0.0354(9) 0.0370(10) 0.0048(7) 0.0060(7) -0.0029(8) N(1) 0.0189(8) 0.0220(10) 0.0310(10) -0.0007(7) 0.0063(7) 0.0005(7) C(2) 0.0190(10) 0.0210(10) 0.0230(10) 0.0003(8) 0.0022(8) 0.0018(8) C(3) 0.0180(10) 0.0280(10) 0.0230(10) -0.0010(8) 0.0030(8) 0.0020(8) C(4) 0.0260(10) 0.0260(10) 0.0360(10) -0.0087(9) 0.0060(10) 0.0000(10) C(5) 0.0350(10) 0.0220(10) 0.0430(10) -0.0040(10) 0.0090(10) -0.0030(10) C(6) 0.0280(10) 0.0220(10) 0.0400(10) 0.0010(10) 0.0100(10) -0.0020(10) C(7) 0.0220(10) 0.0220(10) 0.0260(10) 0.0004(8) 0.0028(8) 0.0007(8) C(8) 0.0200(10) 0.0340(10) 0.0300(10) -0.0005(9) 0.0049(8) 0.0050(10) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Co(1) 1 0 1 O(1) 1.1406(2) -0.1580(2) 0.9188(2) O(2) 1.3558(2) -0.1871(2) 0.8519(2) O(3) 1.5515(2) -0.0176(2) 0.7901(2) O(4) 1.6292(2) 0.2411(2) 0.8112(2) O(5) 0.8942(2) 0.0567(2) 0.8122(2) N(1) 1.1669(2) 0.1617(2) 0.9623(2) C(2) 1.2797(2) 0.0925(3) 0.9098(2) C(3) 1.3969(2) 0.1924(3) 0.8799(2) C(4) 1.3882(3) 0.3647(3) 0.9051(2) C(5) 1.2724(3) 0.4328(3) 0.9586(3) C(6) 1.1630(3) 0.3269(3) 0.9872(2) C(7) 1.2575(2) -0.0976(3) 0.8917(2) C(8) 1.5341(2) 0.1367(3) 0.8232(2) H(1) 1.4664 0.4412 0.8827 H(2) 1.2643 0.5612 0.9788 H(3) 1.0772 0.3669 1.0333 H(4) 1.4593 -0.1074 0.8093 H(5) 0.8236 0.1133 0.8214 H(6) 0.8704 -0.0307 0.7810 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O(1) Co(1) O(5) 90.45(6) yes O(1) Co(1) N(1) 77.44(7) yes O(5) Co(1) N(1) 89.22(7) yes Co(1) O(1) C(7) 117.60(10) yes Co(1) N(1) C(2) 116.80(10) yes Co(1) N(1) C(6) 122.30(10) yes C(2) N(1) C(6) 121.0(2) yes N(1) C(2) C(3) 120.7(2) yes N(1) C(2) C(7) 110.5(2) yes C(3) C(2) C(7) 128.7(2) yes C(2) C(3) C(4) 116.7(2) yes C(2) C(3) C(8) 128.2(2) yes C(4) C(3) C(8) 115.1(2) yes C(3) C(4) C(5) 121.7(2) yes C(4) C(5) C(6) 118.3(2) yes N(1) C(6) C(5) 121.6(2) yes O(1) C(7) O(2) 122.3(2) yes O(1) C(7) C(2) 117.5(2) yes O(2) C(7) C(2) 120.2(2) yes O(3) C(8) O(4) 120.3(2) yes O(3) C(8) C(3) 120.8(2) yes O(4) C(8) C(3) 118.9(2) yes C(8) O(3) H(4) 115.47 no Co(1) O(5) H(5) 108.36 no Co(1) O(5) H(6) 106.17 no H(5) O(5) H(6) 109.64 no C(3) C(4) H(1) 119.79 no C(5) C(4) H(1) 118.52 no C(4) C(5) H(2) 122.78 no C(6) C(5) H(2) 118.93 no N(1) C(6) H(3) 115.57 no C(5) C(6) H(3) 122.74 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Co(1) O(1) . 2.051(2) yes Co(1) O(1) 3_757 2.051(2) no Co(1) O(5) . 2.158(2) yes Co(1) O(5) 3_757 2.158(2) no Co(1) N(1) . 2.080(2) yes Co(1) N(1) 3_757 2.080(2) no O(1) C(7) . 1.246(3) yes O(2) C(7) . 1.259(3) yes O(3) C(8) . 1.286(3) yes O(4) C(8) . 1.227(3) yes N(1) C(2) . 1.346(3) yes N(1) C(6) . 1.337(3) yes C(2) C(3) . 1.407(3) yes C(2) C(7) . 1.531(3) yes C(3) C(4) . 1.396(3) yes C(3) C(8) . 1.522(3) yes C(4) C(5) . 1.369(3) yes C(5) C(6) . 1.374(3) yes O(3) H(4) . 1.147 no O(5) H(5) . 0.809 no O(5) H(6) . 0.789 no C(4) H(1) . 0.993 no C(5) H(2) . 1.044 no C(6) H(3) . 1.020 no